diff test-data/test3_spectra_csv_1.msp @ 0:36104baf75da draft

"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author recetox
date Tue, 22 Mar 2022 16:09:16 +0000
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test3_spectra_csv_1.msp	Tue Mar 22 16:09:16 2022 +0000
@@ -0,0 +1,335 @@
+NAME:C01
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:90.26
+Num Peaks:24
+478.194549560547 2314271
+834.349975585938 606824
+537.164489746094 393358
+447.174102783203 283147
+833.342163085938 238978
+519.137573242188 215160
+684.278930664062 197800
+443.162109375 156187
+505.162445068359 143553
+516.154113769531 135057
+511.189483642578 112230
+758.220520019531 97526
+431.084686279297 88381
+486.089019775391 65106
+675.038391113281 50436
+832.335144042969 48360
+613.180694580078 47315
+594.09521484375 45866
+448.116226196289 45744
+415.051574707031 43641
+434.881164550781 36371
+512.104309082031 32526
+293.024536132812 24937
+989.4306640625 13240
+
+NAME:C02
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:88.55
+Num Peaks:19
+477.197784423828 18001838
+530.115020751953 1384864
+536.1640625 804471
+531.120971679688 693764
+528.099395751953 489327
+499.1416015625 316608
+610.183410644531 288468
+532.111907958984 226354
+538.161437988281 198517
+612.181274414062 105204
+500.104736328125 99498
+429.088195800781 94304
+520.137969970703 70949
+539.161560058594 55029
+408.10986328125 54777
+430.087738037109 36101
+698.25390625 35262
+625.235046386719 34998
+504.106689453125 33017
+
+NAME:C03
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:75.69
+Num Peaks:16
+476.197448730469 80876
+667.174713134766 76576
+420.330932617188 73324
+781.87451171875 38252
+675.246398925781 28976
+416.372436523438 28313
+505.085510253906 24583
+1092.14379882812 22803
+566.138488769531 21976
+760.217834472656 21499
+832.238098144531 14210
+742.190856933594 11128
+918.001159667969 8291
+540.158752441406 6021
+587.369018554688 5230
+741.193237304688 2118
+
+NAME:C04
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:91.9
+Num Peaks:13
+445.118927001953 1316181
+521.134979248047 404791
+446.119018554688 358676
+623.21337890625 312967
+239.105407714844 171842
+685.273254394531 115852
+699.272094726562 114712
+522.197998046875 92722
+503.178649902344 62452
+413.361190795898 61792
+668.175964355469 55513
+614.219604492188 29983
+403.584045410156 19485
+
+NAME:C05
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:55.56
+Num Peaks:13
+465.142272949219 63482
+436.340972900391 61681
+430.08708190918 34413
+625.236511230469 26556
+699.252685546875 23925
+564.195281982422 23456
+417.375671386719 20361
+663.369201660156 19207
+687.198425292969 15104
+1092.04553222656 14864
+490.176452636719 14317
+407.878967285156 9625
+761.218200683594 8084
+
+NAME:C06
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:85.48
+Num Peaks:11
+551.216796875 45171
+425.929626464844 42426
+550.216369628906 30942
+492.120056152344 30281
+540.15869140625 28244
+614.177856445312 20117
+772.270812988281 19172
+552.213073730469 18758
+505.085510253906 18347
+662.440002441406 13176
+832.23828125 9696
+
+NAME:C07
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:80.44
+Num Peaks:11
+227.950347900391 97459
+759.220153808594 36500
+612.164733886719 33669
+761.218078613281 31370
+459.171142578125 26823
+467.861480712891 21247
+485.896362304688 20365
+442.819763183594 13059
+564.195129394531 12651
+407.919708251953 9997
+587.341857910156 7956
+
+NAME:C08
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:67.21
+Num Peaks:10
+403.304351806641 24861
+429.087951660156 17764
+685.202392578125 16309
+462.145599365234 14910
+700.250854492188 14781
+698.253234863281 6015
+917.771545410156 5270
+414.850494384766 4156
+503.106567382812 1483
+447.116027832031 74
+
+NAME:C09
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:90.24
+Num Peaks:9
+760.359802246094 373922
+491.182922363281 283047
+611.183166503906 203950
+761.362854003906 165128
+740.749694824219 70004
+420.318115234375 69759
+439.828140258789 64799
+687.272521972656 46205
+444.403594970703 37684
+
+NAME:C10
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:93.71
+Num Peaks:8
+173.457862854004 86220
+210.159042358398 29912
+194.399047851562 28933
+405.289123535156 26029
+271.340270996094 19304
+328.256500244141 16755
+297.833831787109 10742
+453.430603027344 7735
+
+NAME:C11
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:62.85
+Num Peaks:8
+686.199340820312 50825
+833.238525390625 48408
+516.263549804688 22053
+989.671630859375 21036
+540.158386230469 20249
+772.271392822266 15168
+674.156646728516 11456
+551.216766357422 1115
+
+NAME:C12
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:67.78
+Num Peaks:8
+594.22265625 33704
+457.247741699219 27928
+610.182739257812 25206
+624.235229492188 23719
+675.249084472656 10824
+595.154296875 4898
+587.15966796875 3943
+593.15576171875 3648
+
+NAME:C13
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:69.09
+Num Peaks:8
+419.314514160156 115416
+834.235961914062 43046
+684.201171875 32028
+522.2021484375 25695
+490.177062988281 18688
+550.216186523438 15160
+612.180358886719 11909
+758.219665527344 10937
+
+NAME:C14
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:87.06
+Num Peaks:7
+463.145568847656 162038
+593.156372070312 58861
+430.887084960938 49274
+453.965087890625 36928
+436.341064453125 31148
+595.154052734375 28289
+417.375946044922 17005
+
+NAME:C15
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:84.07
+Num Peaks:7
+120.587036132812 613913
+136.655395507812 421655
+145.905563354492 277238
+156.139678955078 223228
+167.501968383789 177538
+742.193054199219 42273
+432.884124755859 40010
+
+NAME:C16
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:59.02
+Num Peaks:6
+420.317749023438 34434
+587.398254394531 15861
+675.74951171875 11400
+833.238525390625 10189
+505.085693359375 8316
+917.472229003906 7875
+
+NAME:C17
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:82.92
+Num Peaks:5
+128.228332519531 430253
+180.131500244141 193476
+248.229713439941 63115
+511.470672607422 18502
+516.242248535156 14020
+
+NAME:C18
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:74.47
+Num Peaks:5
+402.194549560547 27974
+417.786468505859 12908
+687.198364257812 9851
+625.235534667969 5676
+430.086853027344 3396
+
+NAME:C19
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:87.24
+Num Peaks:4
+464.142517089844 150272
+626.232360839844 33874
+759.220581054688 9214
+566.138305664062 5506
+
+NAME:C20
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:89.73
+Num Peaks:4
+616.898010253906 162997
+700.2734375 40831
+587.022033691406 36848
+449.113311767578 33160
+
+NAME:C21
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:90.44
+Num Peaks:4
+462.145843505859 529069
+433.177734375 509139
+759.291687011719 131728
+661.706604003906 40178
+
+NAME:C22
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:79.66
+Num Peaks:3
+209.655685424805 13679
+564.2421875 5038
+402.435363769531 3435
+